2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboximidamide

C15H19F3N4O3 — CID 171557288

IUPAC2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboximidamide
SMILES[H]/N=C(\N)N1CC(Oc2cccc(C(F)(F)F)n2)C2OC(C)(C)OC2C1
InChIInChI=1S/C15H19F3N4O3/c1-14(2)24-9-7-22(13(19)20)6-8(12(9)25-14)23-11-5-3-4-10(21-11)15(16,17)18/h3-5,8-9,12H,6-7H2,1-2H3,(H3,19,20)
InChIKeyLBLVIRKKANYCMZ-UHFFFAOYSA-N
MW360.34 g/mol
LogP1.58
Rot. Bonds2

About 2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboximidamide

2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboximidamide (PubChem CID 171557288) has the molecular formula C15H19F3N4O3 and a molecular weight of 360.34 g/mol. Its IUPAC name is 2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboximidamide.

Molecular Properties

Compound Name2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboximidamide
PubChem CID171557288
Molecular FormulaC15H19F3N4O3
Molecular Weight360.34 g/mol
Exact Mass360.14
IUPAC Name2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboximidamide
SMILES[H]/N=C(\N)N1CC(Oc2cccc(C(F)(F)F)n2)C2OC(C)(C)OC2C1
InChIInChI=1S/C15H19F3N4O3/c1-14(2)24-9-7-22(13(19)20)6-8(12(9)25-14)23-11-5-3-4-10(21-11)15(16,17)18/h3-5,8-9,12H,6-7H2,1-2H3,(H3,19,20)
InChIKeyLBLVIRKKANYCMZ-UHFFFAOYSA-N
XLogP1.58
TPSA93.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.34
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(7R,8aS)-7-[6-(trifluoromethyl)pyridin-2-yl]oxy-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine
CID 71547982
(3aS,7S,7aR)-2,2-dimethyl-5-(1,2,4-oxadiazol-3-yl)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine
CID 171557010
(3S,4S,5S)-1-methyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol
CID 171557089
(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carbonitrile
CID 171557252
(3aS,7S,7aR)-N'-hydroxy-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboximidamide
CID 171557274
(3aS,7S,7aR)-2,2,5-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine
CID 171557664
(3aS,7S,7aR)-2,2-dimethyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine
CID 171557753
[(3aS,4R,7S,7aR)-7-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanamine
CID 171557780
(3aS,7S,7aR)-N'-acetyl-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carbohydrazide
CID 171557988
(3aS,7S,7aR)-2,2-dimethyl-5-(5-methyl-1,3,4-thiadiazol-2-yl)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine
CID 171558000
(3aS,7S,7aR)-2,2-dimethyl-5-pyrazin-2-yl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine
CID 171558010
(3aS,7S,7aR)-2,2-dimethyl-5-pyrimidin-2-yl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine
CID 171558343

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboximidamide?
The IUPAC name of 2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboximidamide (CID 171557288) is 2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboximidamide.
What is the SMILES notation for 2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboximidamide?
The canonical SMILES for 2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboximidamide is [H]/N=C(\N)N1CC(Oc2cccc(C(F)(F)F)n2)C2OC(C)(C)OC2C1.
What is the InChIKey of 2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboximidamide?
The InChIKey is LBLVIRKKANYCMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N4O3/c1-14(2)24-9-7-22(13(19)20)6-8(12(9)25-14)23-11-5-3-4-10(21-11)15(16,17)18/h3-5,8-9,12H,6-7H2,1-2H3,(H3,19,20).
What are the key properties of 2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboximidamide?
2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboximidamide has a molecular weight of 360.34 g/mol, XLogP of 1.58, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboximidamide is sourced from PubChem (CID 171557288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).